REMARK  Name = BDB059313
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.324  -1.780  -1.582  0.00  0.00    +0.262 C 
ATOM      2  N   LIG    1        2.087  -1.361  -2.658  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        1.911  -0.482  -3.144  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1        1.660  -2.739  -0.889  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1       -1.918  -0.795   0.084  0.00  0.00    +0.122 A 
ATOM      6  C   LIG    1       -0.751  -1.484  -0.256  0.00  0.00    +0.061 A 
ATOM      7  C   LIG    1        0.089  -1.014  -1.274  0.00  0.00    +0.077 A 
ATOM      8  C   LIG    1       -0.250   0.167  -1.936  0.00  0.00    +0.139 A 
ATOM      9  F   LIG    1        0.550   0.661  -2.896  0.00  0.00    -0.204 F 
ATOM     10  C   LIG    1       -1.412   0.874  -1.608  0.00  0.00    -0.011 A 
ATOM     11  C   LIG    1       -1.731   2.165  -2.301  0.00  0.00    +0.047 C 
ATOM     12  C   LIG    1       -2.237   0.391  -0.582  0.00  0.00    +0.051 A 
BRANCH   5  13
ATOM     13  O   LIG    1       -2.633  -1.349   1.109  0.00  0.00    -0.488 OA
BRANCH  13  14
ATOM     14  C   LIG    1       -4.010  -0.986   1.242  0.00  0.00    +0.259 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -3.278   0.712   2.975  0.00  0.00    +0.011 C 
ATOM     16  C   LIG    1       -4.240   0.144   2.227  0.00  0.00    -0.043 C 
ATOM     17  C   LIG    1       -5.669   0.602   2.329  0.00  0.00    +0.042 C 
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH   5  13
ENDBRANCH   1   7
BRANCH   2  18
ATOM     18  N   LIG    1        3.494  -1.906  -2.739  0.00  0.00    -0.108 NA
ATOM     19  H   LIG    1        3.612  -2.820  -2.283  0.00  0.00    +0.172 HD
BRANCH  18  20
ATOM     20  S   LIG    1        4.765  -0.851  -2.309  0.00  0.00    +0.074 S 
ATOM     21  O   LIG    1        4.816   0.193  -3.313  0.00  0.00    -0.152 OA
ATOM     22  O   LIG    1        5.917  -1.664  -1.986  0.00  0.00    -0.152 OA
BRANCH  20  23
ATOM     23  C   LIG    1        4.171  -0.119  -0.800  0.00  0.00    +0.107 A 
ATOM     24  C   LIG    1        4.210  -0.864   0.382  0.00  0.00    +0.028 A 
ATOM     25  C   LIG    1        3.721  -0.302   1.561  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        3.210   0.997   1.557  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1        3.190   1.743   0.378  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        3.675   1.188  -0.806  0.00  0.00    +0.028 A 
ENDBRANCH  20  23
ENDBRANCH  18  20
ENDBRANCH   2  18
TORSDOF 7